Experimental and four-component relativistic DFT studies of tungsten carbonyl complexes
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چکیده
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simulation and experimental studies for prediction mineral scale formation in oil field during mixing of injection and formation water
abstract: mineral scaling in oil and gas production equipment is one of the most important problem that occurs while water injection and it has been recognized to be a major operational problem. the incompatibility between injected and formation waters may result in inorganic scale precipitation in the equipment and reservoir and then reduction of oil production rate and water injection rate. ...
Aminocyclophosphazene Derivatives of Tungsten Carbonyl
Reactions of aminated cyclotriand cyclotetra-phosphazenes, viz., N3P3L6 and N4P4L8 (L = -NC4H80 , -NC5H io, -HNC6Hn and -HNC8H ,7) with W(CO)6 have been studied. [(N3P3L6)W(CO)3] derivatives are obtained with N3P3L6 while N4P4L8 yield tetracarbonyl substituted derivatives, [(N4P4L8)W(CO)4]. Mixed ligand tungsten tricarbonyls of the type [Ci2HgN2)(N3P3L6 or N4P4Lg)W(CO)3] have also been synthesi...
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Four-component relativistic Kohn-Sham theory
A four-component relativistic implementation of Kohn-Sham theory for molecular systems is presented. The implementation is based on a nonredundant exponential parametrization of the Kohn-Sham energy, well suited to studies of molecular static and dynamic properties as well as of total electronic energies. Calculations are presented of the bond lengths and the harmonic and anharmonic vibrational...
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In the present study the Mo(0) and W(0) complexes [M(PNP)(CO)3] as well as seven-coordinate cationic hydridocarbonyl Mo(II) and W(II) complexes of the type [M(PNP)(CO)3H]+, featuring PNP pincer ligands based on 2,6-diaminopyridine, have been prepared and fully characterized. The synthesis of Mo(0) complexes [Mo(PNP)(CO)3] was accomplished by treatment of [Mo(CO)3(CH3CN)3] with the respective PN...
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ژورنال
عنوان ژورنال: Journal of Physical Organic Chemistry
سال: 2015
ISSN: 0894-3230
DOI: 10.1002/poc.3476